Gaussian 09 GINC-KIMIK2072 CBGUSER 000021676 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.12040000000002 1 1 AuxInfo=1/0/N:8,9,12,10,11,6,7,3,5,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3/rA:27NNCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s5;s1;s1;s6;s7;s10s11;s3;s3;s6;s7;s8;s8;s8;s9;s9;s9;s2;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10432.inp" -scrdir="/scratch/" chk=000021676.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000021676 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 2 3 3 3 3 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 4 8 9 4 23 24 4 5 13 14 6 7 10 15 11 16 17 18 19 20 21 22 12 25 12 26 27 1.3487 1.4777 1.4759 1.3335 1.0144 1.0132 1.4949 1.5106 1.0988 1.0961 1.3855 1.3855 1.3948 1.0861 1.3949 1.084 1.0936 1.0938 1.0941 1.0938 1.0934 1.0931 1.3948 1.0861 1.3948 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 8 4 4 23 4 4 4 5 5 13 1 1 2 3 3 6 5 5 10 5 5 11 1 1 1 17 17 18 1 1 1 20 20 21 6 6 12 7 7 12 10 10 11 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 8 9 9 23 24 24 5 13 14 13 14 14 2 3 3 6 7 7 10 15 15 11 16 16 17 18 19 18 19 19 20 21 22 21 22 22 12 25 25 12 26 26 11 27 27 119.1263 123.3812 117.4915 121.0652 121.4688 117.4656 114.3689 109.4021 109.8925 107.4843 110.1993 105.0485 124.7936 120.6342 114.572 119.3094 119.3205 121.3702 119.3148 121.231 119.4542 119.3067 122.8589 117.8321 110.947 109.2492 109.3469 108.7269 108.3369 110.2241 110.7824 109.2301 109.8884 108.6534 107.8351 110.4352 120.001 120.0061 119.9929 120.0058 120.0241 119.97 120.0016 120.0009 119.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 8 8 9 9 4 4 4 9 9 9 4 4 4 8 8 8 23 23 24 24 5 5 13 13 14 14 4 4 13 13 14 14 3 3 7 7 3 3 6 6 5 5 15 15 5 5 16 16 6 6 25 25 7 7 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 3 2 3 17 18 19 17 18 19 20 21 22 20 21 22 1 3 1 3 1 2 1 2 1 2 6 7 6 7 6 7 10 15 10 15 11 16 11 16 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 27 1.103 -179.096 -179.2607 0.5403 -178.2361 61.9086 -58.8011 2.1062 -117.749 121.5413 -170.9119 69.438 -51.8559 8.7299 -110.9202 127.786 179.9565 0.1447 -0.2514 179.9368 89.4017 -90.778 -149.9864 29.8339 -35.1406 144.6797 -149.9733 30.0 88.3562 -91.6705 -25.5941 154.3792 179.9846 -0.1142 0.0118 179.9131 -179.9815 0.5797 -0.0088 -179.4476 -0.0055 179.9583 -179.9085 0.0553 -0.0007 -179.867 179.4662 -0.4001 -0.0037 179.9673 -179.9675 0.0035 0.0068 -179.9642 179.8732 -0.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 138 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26403 LenC2= 5012 LenP2D= 17305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.14D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00301 0.00344 0.00638 0.01203 0.01615 0.02092 0.02157 0.02157 0.02160 0.02161 0.02179 0.02199 0.02220 0.02257 0.02285 0.02627 0.02966 0.05391 0.06434 0.07129 0.07270 0.07542 0.07632 0.10247 0.13498 0.15594 0.15968 0.15983 0.15997 0.15999 0.16000 0.16009 0.16022 0.16074 0.16115 0.16168 0.16370 0.16603 0.21983 0.21995 0.22340 0.23830 0.24106 0.24736 0.24999 0.28750 0.31911 0.32641 0.33845 0.33994 0.34229 0.34343 0.34361 0.34395 0.34419 0.34440 0.35054 0.35255 0.35263 0.35270 0.35295 0.35466 0.36330 0.42384 0.42613 0.43457 0.45273 0.45602 0.46317 0.46686 0.47930 0.48711 0.58461 0.60023 RFO step: Lambda=-5.27894261D-08. 1 2 3 0.00276579 0.00000464 0.00000000 0.00000397 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.54165 2.80992 2.80836 2.56794 1.92677 1.92849 2.87112 2.90350 2.09132 2.08813 2.67751 2.67879 2.67065 2.07371 2.66925 2.07437 2.07590 2.08997 2.08934 2.08402 2.08611 2.07303 2.67118 2.06875 2.67240 2.06910 2.06848 2.10555 2.15106 2.02657 2.08392 2.15580 2.04346 1.99026 1.88171 1.90416 1.91545 1.91893 1.84758 2.09586 2.14343 2.04390 2.08529 2.11245 2.08467 2.09877 2.09775 2.08652 2.09849 2.10441 2.08019 1.90073 1.93804 1.93774 1.88553 1.87956 1.92042 1.90127 1.91558 1.94209 1.90446 1.88151 1.91822 2.09685 2.09027 2.09606 2.09719 2.09190 2.09406 2.09037 2.09626 2.09654 -0.01679 3.12635 3.12359 -0.01646 -3.05905 1.15003 -0.99246 0.08368 -1.99044 2.15027 -2.25100 1.94804 -0.17906 0.88943 -1.19471 2.96137 3.11964 -0.02342 -0.01880 3.12134 1.22050 -1.91959 -2.93108 0.21201 -0.93231 2.21078 -2.41012 0.77391 1.76012 -1.33904 -0.26534 2.91870 -3.09681 0.02641 0.00302 3.12625 3.10133 -0.02604 0.00216 -3.12521 -0.00669 3.13230 -3.13004 0.00895 -0.00368 -3.13672 3.12388 -0.00916 0.00516 3.14132 -3.13382 0.00234 0.00002 -3.13614 3.13305 -0.00311 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00011 -0.00001 -0.00001 0.00002 0.00011 -0.00006 0.00006 0.00009 -0.00006 0.00005 0.00008 0.00000 0.00004 -0.00001 0.00001 -0.00002 0.00005 0.00002 0.00003 -0.00005 0.00000 0.00001 0.00006 0.00000 0.00001 0.00004 0.00021 -0.00025 0.00005 0.00000 -0.00005 0.00071 -0.00027 -0.00019 -0.00020 0.00005 -0.00017 -0.00003 0.00006 -0.00003 0.00017 -0.00022 0.00004 -0.00002 0.00006 -0.00004 -0.00001 0.00008 -0.00006 -0.00005 0.00008 0.00006 0.00004 -0.00014 0.00000 -0.00014 -0.00001 -0.00002 0.00004 -0.00001 0.00015 0.00000 0.00004 -0.00004 -0.00002 0.00005 -0.00003 0.00001 -0.00005 0.00003 0.00033 0.00005 0.00149 0.00121 -0.00097 -0.00103 -0.00114 -0.00205 -0.00211 -0.00222 0.00094 0.00099 0.00082 0.00205 0.00209 0.00193 0.00117 0.00144 0.00079 0.00105 -0.00139 -0.00167 -0.00138 -0.00165 -0.00182 -0.00209 -0.00051 -0.00047 -0.00050 -0.00046 -0.00021 -0.00017 0.00002 -0.00004 -0.00003 -0.00008 0.00002 -0.00001 0.00005 0.00002 0.00000 0.00000 0.00005 0.00005 -0.00005 0.00000 -0.00002 0.00003 0.00001 0.00003 0.00001 0.00003 0.00002 0.00000 -0.00003 -0.00005 -0.00006 0.00007 0.00006 -0.00001 0.00002 0.00000 -0.00004 -0.00013 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00009 0.00011 -0.00002 0.00000 -0.00001 0.00001 -0.00006 0.00016 -0.00014 0.00012 -0.00003 -0.00005 -0.00010 -0.00001 0.00011 -0.00007 0.00008 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00006 0.00004 0.00006 -0.00016 0.00007 -0.00008 0.00017 -0.00005 0.00008 0.00002 0.00009 -0.00004 -0.00012 -0.00004 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00003 -0.00023 -0.00008 0.00048 0.00063 -0.00221 -0.00205 -0.00192 -0.00287 -0.00271 -0.00259 0.00026 0.00026 0.00023 0.00095 0.00094 0.00091 0.00091 0.00076 0.00106 0.00092 -0.00137 -0.00122 -0.00114 -0.00099 -0.00118 -0.00104 -0.00067 -0.00061 -0.00092 -0.00086 -0.00092 -0.00086 0.00008 0.00025 0.00002 0.00019 -0.00013 -0.00014 -0.00008 -0.00008 0.00001 0.00006 -0.00016 -0.00011 0.00009 -0.00001 0.00010 -0.00001 0.00000 0.00000 -0.00004 -0.00005 -0.00005 -0.00005 0.00005 0.00005 -0.00007 0.00004 -0.00005 -0.00002 0.00000 0.00002 0.00006 -0.00020 0.00006 0.00012 -0.00005 0.00005 0.00007 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00006 0.00004 0.00004 -0.00003 0.00000 0.00000 0.00005 0.00001 0.00001 -0.00005 0.00031 -0.00027 0.00005 -0.00002 -0.00003 0.00065 -0.00011 -0.00033 -0.00008 0.00003 -0.00022 -0.00013 0.00005 0.00008 0.00011 -0.00014 0.00003 -0.00003 0.00008 -0.00005 0.00000 0.00002 -0.00002 0.00001 -0.00008 0.00013 -0.00005 0.00002 -0.00004 -0.00006 0.00001 0.00007 0.00000 -0.00013 0.00011 0.00001 0.00000 -0.00001 -0.00003 0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00010 -0.00003 0.00197 0.00184 -0.00318 -0.00308 -0.00306 -0.00492 -0.00482 -0.00480 0.00120 0.00124 0.00105 0.00299 0.00303 0.00284 0.00208 0.00220 0.00185 0.00197 -0.00276 -0.00289 -0.00252 -0.00265 -0.00300 -0.00313 -0.00118 -0.00108 -0.00142 -0.00133 -0.00112 -0.00103 0.00009 0.00021 -0.00001 0.00011 -0.00012 -0.00015 -0.00002 -0.00006 0.00001 0.00006 -0.00011 -0.00006 0.00005 -0.00002 0.00008 0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00004 -0.00005 0.00002 0.00001 2.54157 2.80995 2.80832 2.56791 1.92677 1.92850 2.87118 2.90330 2.09138 2.08825 2.67745 2.67884 2.67071 2.07371 2.66925 2.07438 2.07590 2.08994 2.08940 2.08406 2.08615 2.07300 2.67117 2.06875 2.67245 2.06911 2.06849 2.10551 2.15138 2.02630 2.08397 2.15578 2.04343 1.99091 1.88160 1.90383 1.91537 1.91896 1.84737 2.09573 2.14348 2.04398 2.08540 2.11232 2.08470 2.09874 2.09783 2.08647 2.09850 2.10443 2.08017 1.90074 1.93797 1.93788 1.88548 1.87958 1.92037 1.90121 1.91558 1.94216 1.90446 1.88139 1.91833 2.09686 2.09027 2.09605 2.09717 2.09195 2.09404 2.09038 2.09624 2.09655 -0.01669 3.12632 3.12556 -0.01462 -3.06223 1.14695 -0.99552 0.07876 -1.99525 2.14546 -2.24980 1.94928 -0.17800 0.89242 -1.19168 2.96421 3.12171 -0.02122 -0.01695 3.12331 1.21774 -1.92248 -2.93360 0.20937 -0.93532 2.20765 -2.41130 0.77283 1.75870 -1.34036 -0.26646 2.91767 -3.09672 0.02662 0.00301 3.12636 3.10121 -0.02619 0.00214 -3.12526 -0.00668 3.13235 -3.13015 0.00889 -0.00364 -3.13674 3.12396 -0.00914 0.00517 3.14134 -3.13386 0.00232 -0.00002 -3.13619 3.13307 -0.00310 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000010 0.008417 0.002766 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.374174e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 2 3 3 3 3 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 4 8 9 4 23 24 4 5 13 14 6 7 10 15 11 16 17 18 19 20 21 22 12 25 12 26 27 1.345 1.4869 1.4861 1.3589 1.0196 1.0205 1.5193 1.5365 1.1067 1.105 1.4169 1.4176 1.4132 1.0974 1.4125 1.0977 1.0985 1.106 1.1056 1.1028 1.1039 1.097 1.4135 1.0947 1.4142 1.0949 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 8 4 4 23 4 4 4 5 5 13 1 1 2 3 3 6 5 5 10 5 5 11 1 1 1 17 17 18 1 1 1 20 20 21 6 6 12 7 7 12 10 10 11 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 8 9 9 23 24 24 5 13 14 13 14 14 2 3 3 6 7 7 10 15 15 11 16 16 17 18 19 18 19 19 20 21 22 21 22 22 12 25 25 12 26 26 11 27 27 120.6394 123.2468 116.1138 119.3997 123.5182 117.0818 114.0336 107.8139 109.1005 109.7474 109.9467 105.8588 120.084 122.8093 117.1066 119.4784 121.0347 119.4427 120.2506 120.1923 119.5489 120.2349 120.5741 119.1861 108.9037 111.0418 111.0245 108.0331 107.6906 110.0318 108.9346 109.7546 111.2735 109.1176 107.8026 109.9061 120.1408 119.7636 120.0954 120.1603 119.8571 119.9808 119.7695 120.1066 120.1232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 8 8 9 9 4 4 4 9 9 9 4 4 4 8 8 8 23 23 24 24 5 5 13 13 14 14 4 4 13 13 14 14 3 3 7 7 3 3 6 6 5 5 15 15 5 5 16 16 6 6 25 25 7 7 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 3 2 3 17 18 19 17 18 19 20 21 22 20 21 22 1 3 1 3 1 2 1 2 1 2 6 7 6 7 6 7 10 15 10 15 11 16 11 16 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 -0.9622 179.1264 178.9683 -0.9431 -175.2705 65.8917 -56.8635 4.7943 -114.0436 123.2012 -128.973 111.6146 -10.2593 50.9605 -68.452 169.6741 178.7419 -1.3417 -1.077 178.8393 69.9296 -109.9843 -167.9387 12.1475 -53.4177 126.6685 -138.0899 44.3418 100.8472 -76.7211 -15.2026 167.2291 -177.4344 1.5135 0.173 179.1209 177.6929 -1.492 0.1237 -179.0612 -0.3835 179.4673 -179.3381 0.5127 -0.211 -179.721 178.9851 -0.5249 0.2954 179.9841 -179.5549 0.1338 0.0012 -179.6875 179.5106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:8,9,12,10,11,6,7,3,5,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3/rA:27NNCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s5;s1;s1;s6;s7;s10s11;s3;s3;s6;s7;s8;s8;s8;s9;s9;s9;s2;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376951 0.000000 2.471595 2.381384 0.000000 1.348744 1.333495 1.494940 0.000000 3.328318 3.248553 1.510616 2.525943 0.000000 4.361012 4.587645 2.500116 3.746256 1.385476 0.000000 3.672352 3.214589 2.500268 2.887480 1.385488 2.416119 0.000000 1.477661 2.835751 3.827332 2.437768 4.626412 5.746772 4.662085 0.000000 1.475858 3.735394 2.923048 2.487509 3.563844 4.176459 4.192577 2.524886 0.000000 5.436032 5.612487 3.781876 4.879247 2.399466 1.394833 2.789831 6.723591 5.217668 0.000000 4.900869 4.559402 3.781978 4.255659 2.399435 2.789700 1.394898 5.823842 5.230550 2.415916 0.000000 5.661317 5.600959 4.281219 5.083806 2.770603 2.415923 2.416034 6.756674 5.672921 1.394821 1.394817 0.000000 3.315438 2.488755 1.098795 2.129212 2.118183 2.971612 2.996306 4.534485 3.914665 4.219491 4.236940 4.729108 0.000000 2.642297 3.231264 1.096130 2.133417 2.151032 2.620538 3.369108 4.088122 2.585481 3.996815 4.523032 4.771757 1.741917 0.000000 4.622435 5.044450 2.716033 4.090740 2.158616 1.086116 3.404013 6.082613 4.226472 2.148276 3.875779 3.396461 3.089226 2.415786 0.000000 3.421000 2.546769 2.743674 2.596405 2.173543 3.412459 1.083976 4.132882 4.281442 3.873218 2.128996 3.383153 3.155873 3.745800 4.320565 0.000000 2.129492 3.911130 4.600931 3.348533 5.339404 6.320520 5.435723 1.093556 2.566450 7.257417 6.501449 7.336906 5.400404 4.669272 6.585629 5.006821 0.000000 2.108477 2.842941 4.152192 2.744548 4.679443 5.882746 4.388179 1.093831 3.222975 6.697044 5.431472 6.503664 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15916 0.83110 0.82697 0.67498 1.03420 0.99085 1.05589 0.18232 0.09832 0.22830 1.15904 0.83130 0.82767 0.73285 1.07636 0.99653 1.09694 0.33012 0.17095 0.37090 1.17413 0.81409 0.72246 0.71170 0.86588 0.95448 0.91708 0.07489 0.26773 0.17316 1.17445 0.81406 0.78182 0.23868 0.86510 0.84945 0.80924 0.02942 -0.01843 0.02358 1.17432 0.81398 0.75689 0.32649 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-17.3968 3.2551 -33.5283 -7.3549 5.1800 6.5420 -17.8759 -1780.9591 -461.2925 -348.9045 -62.7688 11.1341 -23.6376 13.6729 -1.5744 12.8622 -372.3756 -395.3865 -118.7287 0.7647 -9.8252 9.9555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:8,9,12,10,11,6,7,3,5,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3/rA:27NNCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s5;s1;s1;s6;s7;s10s11;s3;s3;s6;s7;s8;s8;s8;s9;s9;s9;s2;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342625 0.000000 2.516310 2.456913 0.000000 1.344981 1.358894 1.519329 0.000000 3.227588 3.497679 1.536465 2.563309 0.000000 4.202376 4.824378 2.551632 3.759119 1.416876 0.000000 3.667983 3.644581 2.572154 3.052775 1.417555 2.447768 0.000000 1.486945 2.785948 3.885352 2.461385 4.598530 5.640908 4.765366 0.000000 1.486121 3.731013 2.983248 2.491827 3.296762 3.796328 3.958039 2.522866 0.000000 5.280493 5.939224 3.855485 4.937033 2.454046 1.413245 2.825684 6.632045 4.767000 0.000000 4.862767 5.027822 3.868481 4.421410 2.453800 2.825320 1.412505 5.901976 4.892351 2.446010 0.000000 5.558286 6.025885 4.372548 5.206684 2.836824 2.449790 2.449950 6.745963 5.243459 1.413525 1.414173 0.000000 3.377618 2.493448 1.106680 2.135856 2.175888 3.144768 2.992505 4.588468 4.046691 4.381254 4.274275 4.839546 0.000000 2.787769 3.211303 1.104993 2.151301 2.177180 2.634989 3.465146 4.200893 2.871851 4.043769 4.626471 4.858928 1.764679 0.000000 4.445694 5.185968 2.752625 4.052297 2.185312 1.097359 3.445317 5.926378 3.891166 2.175109 3.922592 3.440535 3.311196 2.383193 0.000000 3.509877 3.024027 2.793002 2.809740 2.190299 3.448077 1.097708 4.352823 4.173391 3.923209 2.170793 3.438504 3.055773 3.839748 4.361178 0.000000 2.115690 3.859703 4.630624 3.347920 5.217131 6.083029 5.432295 1.098519 2.516278 7.001253 6.439739 7.159677 5.453223 4.782129 6.305971 5.145283 0.000000 2.148275 2.858294 4.273451 2.833912 4.771927 5.929651 4.605646 1.105966 3.226582 6.777491 5.652537 6.659264 4.897183 4.818332 6.393661 4.009837 1.783845 0.000000 2.147802 2.751627 4.223961 2.774634 5.215493 6.294189 5.484261 1.105629 3.285429 7.402745 6.724841 7.591371 4.741705 4.461260 6.474749 4.999612 1.779693 1.811984 0.000000 2.118579 4.363758 3.820750 3.239250 3.801357 4.252522 4.157445 2.712676 1.102816 4.954733 4.868183 5.230396 4.894255 3.861510 4.510564 4.353857 2.427716 3.169722 3.678870 0.000000 2.129833 4.319178 3.633287 3.154055 4.178070 4.524755 4.993291 2.856909 1.103921 5.560413 5.943500 6.192943 4.627958 3.230664 4.376270 5.210468 2.606156 3.783009 3.368844 1.797853 0.000000 2.143587 3.981678 2.516697 2.630521 2.545465 2.774244 3.436988 3.458003 1.097002 3.772696 4.279492 4.421568 3.615386 2.299760 2.822511 3.915858 3.591729 4.054984 4.178809 1.777464 1.801860 0.000000 3.260337 1.019604 2.593693 2.060704 3.618149 4.933288 3.739882 3.805045 4.549097 6.031664 5.102912 6.105201 2.183257 3.409103 5.296007 3.107561 4.877715 3.822292 3.700217 5.231463 5.143752 4.619939 0.000000 2.615483 1.020511 3.419141 2.102281 4.384153 5.721533 4.372555 2.467631 4.099406 6.785883 5.694124 6.776918 3.511509 4.107424 6.106055 3.616928 3.558426 2.359461 2.249730 4.592198 4.616655 4.572493 1.740244 0.000000 6.146252 6.933161 4.725539 5.872821 3.443668 2.175263 3.920396 7.519368 5.456383 1.094736 3.439401 2.179082 5.236042 4.722548 2.497895 5.017892 7.804109 7.735178 8.287480 5.629840 6.127760 4.413186 7.022574 7.795059 0.000000 5.501802 5.507529 4.745857 5.092777 3.444418 3.920230 2.175757 6.349009 5.651677 3.438695 1.094922 2.178589 5.077926 5.594058 5.017482 2.492924 6.893679 5.917348 7.190145 5.495583 6.738006 5.171088 5.564606 6.048293 4.345199 0.000000 6.566140 7.064496 5.467023 6.272472 3.931416 3.441758 3.441846 7.696261 6.183200 2.179086 2.179846 1.094595 5.909938 5.932474 4.343385 4.340240 8.054156 7.549466 8.584410 6.055226 7.123328 5.377004 7.134623 7.780762 2.511532 2.510652 0.000000 1.7576400 0.5334769 0.5069267 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26403 LenC2= 5000 LenP2D= 17285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.01D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -498.474313004710 -498.517083301445 -0.042770296734 -498.646402088082 -0.129318786638 -498.658384394692 -0.011982306610 -498.666159641907 -0.007775247215 -498.667754350117 -0.001594708210 -498.667851163548 -0.000096813431 -498.667867353583 -0.000016190035 -498.667882392598 -0.000015039015 -498.667882497838 -0.000000105240 -498.667882625590 -0.000000127751 -498.667882661989 -0.000000036399 -498.667882673274 -0.000000011285 -498.667882673378 -0.000000000104 -498.667882673462 -0.000000000084 -498.667882673464 -0.000000000002 -498.667882673 16 4.967297883181e+02 -2.531396915135e+03 8.424786083824e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.05274444e+00 4.34060972e-01 1.36977420e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005163224 0.014772825 -0.001342147 -0.018897917 0.014789123 -0.008222254 -0.000599635 -0.010014513 0.013446304 0.011556184 -0.028812167 0.002124673 -0.023223319 -0.002788023 0.002228491 0.008685442 -0.013224325 0.003686062 0.005694805 0.014375771 -0.010633622 0.000966475 0.001773064 0.002493010 0.006977330 -0.000477061 0.004385177 0.009375879 -0.008337055 0.002513667 0.003543861 0.009711608 -0.007085030 0.011767775 0.002053125 -0.006869153 -0.004004844 0.003088975 0.005811916 -0.000425848 -0.004480103 0.000558027 -0.002227543 -0.005273914 0.004050348 -0.006573090 0.003883470 -0.000322613 -0.000224460 -0.001734507 -0.000890929 -0.000745694 0.006419901 -0.006101964 -0.007808964 0.003308435 0.002538197 -0.002863511 0.002059449 -0.002021535 -0.000204265 -0.007315613 0.003497493 0.006226201 -0.003068593 -0.000250513 0.002622682 0.000343025 0.003376821 -0.004984438 0.007693872 -0.001396364 0.004195633 -0.004032103 0.000820355 0.001167302 0.004749698 -0.003534859 0.005167184 0.000535639 -0.002859559 0.028812167 0.007525143 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -498.679362498260 -498.679375826214 -0.000013327954 -498.679375795086 0.000000031127 -498.679375852707 -0.000000057620 -498.679375861903 -0.000000009196 -498.679375862275 -0.000000000372 -498.679375862337 -0.000000000062 -498.679375862346 -0.000000000010 -498.679375862 8 4.960651848223e+02 -2.517899421045e+03 8.362024374935e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.230949 -14.212536 -10.186327 -10.094574 -10.082255 -10.076272 -10.049640 -10.027874 -10.026067 -10.020887 -10.019651 -10.017464 -1.093621 -1.012323 -0.906588 -0.865937 -0.823500 -0.817551 -0.792670 -0.770959 -0.710749 -0.680331 -0.665319 -0.654740 -0.637723 -0.600524 -0.591957 -0.577298 -0.549648 -0.538374 -0.530419 -0.528958 -0.523425 -0.509003 -0.504548 -0.491116 -0.487289 -0.476282 -0.437687 -0.421965 -0.417148 -0.396123 -0.343698 -0.341557 -0.215814 -0.160852 -0.156086 -0.114860 -0.093420 -0.070398 -0.054676 -0.049321 -0.032953 -0.028982 -0.025377 -0.015034 -0.011353 -0.002088 0.014029 0.023269 0.024588 0.033053 0.036447 0.042084 0.047412 0.056032 0.064694 0.069627 0.098349 0.099453 0.117820 0.124353 0.140299 0.143577 0.152865 0.156804 0.168806 0.170204 0.191767 0.197177 0.201375 0.205292 0.233785 0.237506 0.243621 0.257719 0.265036 0.267326 0.281445 0.293769 0.294500 0.302805 0.309510 0.325394 0.329535 0.342019 0.347394 0.382747 0.390885 0.398646 0.423520 0.455308 0.497194 0.506451 0.523422 0.529518 0.546766 0.583232 0.591999 0.629006 0.635260 0.710647 0.742409 0.767951 0.781228 0.789095 0.797354 0.822595 0.834690 0.856646 0.875976 0.877000 0.913330 0.919605 0.929616 0.967866 0.970489 0.983868 1.033942 1.043051 1.070191 1.114490 1.154878 1.199571 1.237893 1.281371 1.320653 1.397896 22.166810 22.311059 22.372303 22.403150 22.427775 22.440623 22.496771 22.533231 22.561162 22.656765 31.269761 31.338553 22.046469 22.045414 15.958280 15.956803 15.956840 15.955249 15.956057 15.954723 15.954874 15.955716 15.955729 15.955963 1.882686 2.004222 1.472577 1.510602 1.533846 1.571243 1.604423 1.591904 1.608746 1.377546 1.434659 1.479144 1.433895 1.077759 1.402334 1.061492 1.273906 1.274576 1.292862 1.189870 1.051738 1.264736 1.257234 1.228799 1.285485 1.381654 0.992766 1.426723 1.363297 1.718691 1.138687 1.192372 1.943878 1.385682 1.376454 1.371335 1.557321 1.322854 1.431682 1.199007 1.390132 1.271742 1.248462 1.433778 1.246582 1.157335 1.063742 1.239027 1.392629 1.286163 1.218476 1.222962 1.344357 1.469991 1.253916 1.463636 1.128072 1.121896 1.341573 1.207325 1.429935 1.434915 1.781046 1.556057 1.635361 1.436805 1.678027 1.444578 1.554496 1.491382 2.058650 1.421484 1.787612 1.996891 1.923954 1.777415 2.192989 1.984457 1.582688 2.289500 2.283323 1.893629 2.116283 2.080778 2.030195 1.789468 1.770253 2.047151 2.028377 2.104535 2.177106 2.917819 2.568105 2.102915 1.954036 2.181229 2.412610 2.584305 2.567208 3.011365 2.841225 2.897118 2.869215 2.963138 2.860317 2.954280 2.852324 2.809283 2.861671 2.676506 2.663394 3.030283 2.742627 2.609334 2.700103 2.729965 2.627649 2.593552 2.530702 2.679384 2.807773 2.760159 2.769111 3.313938 3.900749 3.050057 57.409214 57.401851 57.391908 57.399653 57.405075 57.406419 57.397861 57.385470 57.396443 57.381615 80.070448 80.072234 4.960651848223D+02 PT1813.100S 2017-04-26T05:11:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.082087 -0.592656 -0.675622 0.432648 0.498968 -0.423714 -0.398750 -0.644700 -0.624241 -0.213401 -0.226252 -0.232681 0.272601 0.268150 0.253076 0.238712 0.266947 0.269244 0.262489 0.258383 0.269971 0.289201 0.387834 0.375124 0.258515 0.251752 0.260490 1.00000 -10.07627 -10.04964 -10.02787 -10.02607 -10.02089 -10.01965 -10.01746 -1.09362 -1.01232 -0.90659 -0.86594 -0.82350 -0.81755 -0.79267 -0.77096 -0.71075 -0.68033 -0.66532 -0.65474 -0.63772 -0.60052 -0.59196 -0.57730 -0.54965 -0.53837 -0.53042 -0.52896 -0.52343 -0.50900 -0.50455 -0.49112 -0.48729 -0.47628 -0.43769 -0.42197 -0.41715 -0.39612 -0.34370 -0.34156 -0.21581 -0.16085 -0.15609 -0.11486 -0.09342 -0.07040 -0.05468 -0.04932 -0.03295 -0.02898 -0.02538 -0.01503 -0.01135 -0.00209 0.01403 0.02327 0.02459 0.03305 0.03645 0.04208 0.04741 0.05603 0.06469 0.06963 0.09835 0.09945 0.11782 0.12435 0.14030 0.14358 0.15286 0.15680 0.16881 0.17020 0.19177 0.19718 0.20137 0.20529 0.23378 0.23751 0.24362 0.25772 0.26504 0.26733 0.28145 0.29377 0.29450 0.30280 0.30951 0.32539 0.32954 0.34202 0.34739 0.38275 0.39088 0.39865 0.42352 0.45531 0.49719 0.50645 0.52342 0.52952 0.54677 0.58323 0.59200 0.62901 0.63526 0.71065 0.74241 0.76795 0.78123 0.78909 0.79735 0.82259 0.83469 0.85665 0.87598 0.87700 0.91333 0.91960 0.92962 0.96787 0.97049 0.98387 1.03394 1.04305 1.07019 1.11449 1.15488 1.19957 1.23789 1.28137 1.32065 1.39790 22.16681 22.31106 22.37230 22.40315 22.42778 22.44062 22.49677 22.53323 22.56116 22.65677 31.26976 31.33855 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.23095 -14.21254 -10.18633 -10.09457 -10.08225 -10.07627 -10.04964 -10.02787 -10.02607 -10.02089 -10.01965 -10.01746 -1.09362 -1.01232 -0.90659 -0.86594 -0.82350 -0.81755 -0.79267 -0.77096 -0.71075 -0.68033 -0.66532 -0.65474 -0.63772 -0.60052 -0.59196 -0.57730 -0.54965 -0.53837 -0.53042 -0.52896 -0.52343 -0.50900 -0.50455 -0.49112 -0.48729 -0.47628 -0.43769 -0.42197 -0.41715 -0.39612 -0.34370 -0.34156 -0.21581 -0.16085 -0.15609 -0.11486 -0.09342 -0.07040 -0.05468 -0.04932 -0.03295 -0.02898 -0.02538 -0.01503 -0.01135 -0.00209 0.01403 0.02327 0.02459 0.03305 0.03645 0.04208 0.04741 0.05603 0.06469 0.06963 0.09835 0.09945 0.11782 0.12435 0.14030 0.14358 0.15286 0.15680 0.16881 0.17020 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1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15918 0.83108 0.82720 0.68588 1.02061 1.01017 1.04332 0.16326 0.14315 0.19851 1.15907 0.83132 0.82558 0.75082 1.06374 1.00811 1.08030 0.31798 0.22348 0.36181 1.17420 0.81413 0.72144 0.72660 0.84525 0.95781 0.90135 0.06687 0.31812 0.16403 1.17453 0.81410 0.78432 0.25765 0.86699 0.81711 0.81081 0.01931 -0.01711 0.00869 1.17438 0.81405 0.75192 0.38309 0.84542 0.90269 0.83659 -0.04156 -0.18172 0.02804 1.17439 0.81407 0.75143 0.55978 0.88712 0.88812 0.83883 0.10705 0.18425 0.21939 1.17437 0.81405 0.74975 0.55784 0.89906 0.88664 0.83293 0.13478 0.16812 0.15686 1.17423 0.81437 0.73375 0.73256 0.80982 0.96441 0.92400 0.09750 0.21931 0.18493 1.17425 0.81435 0.73590 0.74139 0.95975 0.77569 0.95707 0.19539 0.08279 0.19884 1.17443 0.81413 0.75876 0.53310 0.88969 0.89834 0.81149 0.09979 0.11473 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-7.7093 -1.5533 2.5732 17.2278 -5.0076 -12.2202 -7.7093 -1.5533 2.5732 -40.4511 12.9734 9.7860 -14.9226 10.2987 -31.1659 -6.4741 9.1173 9.1104 -19.5749 -1747.3040 -453.9002 -388.5784 -54.5078 21.7895 10.2497 -2.6813 37.1230 -0.8676 -358.5263 -396.5788 -121.6499 4.3957 -4.0199 16.3813 0 -498.6793759 5.16E-9 1.897E-5 12.8084274,-3.7230077,-9.0854198,-5.7316882,-1.1548464,1.9130806 C01 [X(C10H15N2)] -2.7843104 0.4925171 0.2485236 @ 0.000097744 0.000031254 -0.000003313 -0.000013546 -0.000002846 -0.000019477 0.000035242 0.000025494 -0.000021525 -0.000002005 -0.000008637 0.000007498 -0.000043666 -0.000000264 0.000006179 -0.000013723 0.000006803 0.000016574 0.000019502 -0.000000842 -0.000022818 -0.000042112 -0.000024000 0.000000794 -0.000047982 -0.000006774 0.000056069 0.000015464 0.000007782 -0.000005629 -0.000016754 0.000006948 0.000003717 0.000005564 -0.000013067 0.000000806 -0.000003374 0.000003981 0.000009325 -0.000007751 -0.000005680 0.000007035 0.000004655 -0.000000411 0.000003548 -0.000010153 0.000002916 -0.000008693 0.000017934 0.000001839 -0.000015695 -0.000002506 -0.000004203 0.000004581 -0.000004711 -0.000007536 0.000007486 0.000008453 -0.000008262 -0.000009012 -0.000001080 -0.000009975 0.000002721 0.000010669 -0.000005220 -0.000006998 0.000014956 0.000019904 -0.000017525 -0.000018413 -0.000009395 0.000013738 -0.000000233 0.000000077 0.000006721 -0.000002226 -0.000000878 -0.000010309 0.000000053 0.000000991 -0.000005797 148.12040000000002 AuxInfo=1/0/N:8,9,12,10,11,6,7,3,5,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3/rA:27NNCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s5;s1;s1;s6;s7;s10s11;s3;s3;s6;s7;s8;s8;s8;s9;s9;s9;s2;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000021676 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H15N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.12040000000002 1 1 AuxInfo=1/0/N:8,9,12,10,11,6,7,3,5,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3/rA:27NNCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s5;s1;s1;s6;s7;s10s11;s3;s3;s6;s7;s8;s8;s8;s9;s9;s9;s2;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29149.inp" -scrdir="/scratch/" chk=000021676-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000021676 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000047 0.025501 0.008561 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.598051e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 686.9524308842 150 348 150 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:8,9,12,10,11,6,7,3,5,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3/rA:27NNCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s5;s1;s1;s6;s7;s10s11;s3;s3;s6;s7;s8;s8;s8;s9;s9;s9;s2;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342625 0.000000 2.516310 2.456913 0.000000 1.344981 1.358894 1.519329 0.000000 3.227588 3.497679 1.536465 2.563308 0.000000 4.202375 4.824378 2.551631 3.759119 1.416876 0.000000 3.667983 3.644580 2.572155 3.052776 1.417555 2.447768 0.000000 1.486945 2.785948 3.885352 2.461386 4.598531 5.640908 4.765367 0.000000 1.486120 3.731013 2.983247 2.491827 3.296761 3.796328 3.958038 2.522866 0.000000 5.280492 5.939224 3.855485 4.937033 2.454046 1.413245 2.825684 6.632045 4.766999 0.000000 4.862767 5.027822 3.868481 4.421410 2.453800 2.825319 1.412504 5.901977 4.892350 2.446009 0.000000 5.558285 6.025884 4.372548 5.206684 2.836824 2.449790 2.449950 6.745963 5.243458 1.413525 1.414172 0.000000 3.377617 2.493448 1.106680 2.135855 2.175888 3.144768 2.992505 4.588468 4.046691 4.381254 4.274275 4.839546 0.000000 2.787769 3.211303 1.104992 2.151301 2.177180 2.634989 3.465147 4.200894 2.871851 4.043769 4.626471 4.858928 1.764679 0.000000 4.445694 5.185968 2.752626 4.052297 2.185312 1.097360 3.445318 5.926379 3.891167 2.175109 3.922591 3.440535 3.311197 2.383194 0.000000 3.509877 3.024027 2.793003 2.809741 2.190300 3.448077 1.097708 4.352823 4.173391 3.923209 2.170793 3.438504 3.055773 3.839748 4.361178 0.000000 2.115691 3.859704 4.630624 3.347921 5.217132 6.083029 5.432295 1.098519 2.516278 7.001253 6.439740 7.159677 5.453224 4.782129 6.305972 5.145283 0.000000 2.148275 2.858294 4.273452 2.833913 4.771928 5.929652 4.605647 1.105967 3.226583 6.777492 5.652538 6.659264 4.897183 4.818332 6.393662 4.009838 1.783845 0.000000 2.147803 2.751627 4.223962 2.774634 5.215493 6.294189 5.484261 1.105629 3.285429 7.402745 6.724841 7.591371 4.741705 4.461261 6.474749 4.999612 1.779694 1.811984 0.000000 2.118579 4.363758 3.820750 3.239251 3.801357 4.252522 4.157446 2.712677 1.102816 4.954733 4.868183 5.230396 4.894256 3.861510 4.510565 4.353857 2.427716 3.169722 3.678870 0.000000 2.129833 4.319178 3.633286 3.154055 4.178070 4.524755 4.993292 2.856909 1.103921 5.560412 5.943500 6.192943 4.627958 3.230664 4.376270 5.210468 2.606156 3.783009 3.368844 1.797853 0.000000 2.143587 3.981678 2.516696 2.630522 2.545465 2.774243 3.436988 3.458004 1.097003 3.772695 4.279492 4.421568 3.615386 2.299761 2.822511 3.915858 3.591730 4.054985 4.178810 1.777465 1.801860 0.000000 3.260337 1.019603 2.593693 2.060703 3.618149 4.933288 3.739882 3.805045 4.549096 6.031664 5.102912 6.105202 2.183257 3.409102 5.296008 3.107562 4.877715 3.822292 3.700216 5.231463 5.143752 4.619939 0.000000 2.615483 1.020511 3.419142 2.102281 4.384153 5.721533 4.372556 2.467631 4.099406 6.785883 5.694124 6.776918 3.511508 4.107424 6.106055 3.616929 3.558426 2.359461 2.249730 4.592198 4.616655 4.572494 1.740244 0.000000 6.146251 6.933161 4.725539 5.872821 3.443668 2.175263 3.920396 7.519368 5.456382 1.094736 3.439400 2.179081 5.236043 4.722549 2.497895 5.017892 7.804110 7.735179 8.287480 5.629839 6.127760 4.413185 7.022574 7.795059 0.000000 5.501802 5.507528 4.745857 5.092777 3.444417 3.920230 2.175756 6.349009 5.651676 3.438695 1.094923 2.178589 5.077925 5.594058 5.017482 2.492923 6.893679 5.917348 7.190145 5.495583 6.738006 5.171088 5.564606 6.048293 4.345200 0.000000 6.566140 7.064496 5.467023 6.272472 3.931416 3.441758 3.441846 7.696261 6.183199 2.179086 2.179846 1.094595 5.909938 5.932474 4.343385 4.340241 8.054156 7.549467 8.584410 6.055226 7.123328 5.377004 7.134624 7.780762 2.511532 2.510653 0.000000 C10H15N2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:8,9,12,10,11,6,7,3,5,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3/rA:27NNCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s5;s1;s1;s6;s7;s10s11;s3;s3;s6;s7;s8;s8;s8;s9;s9;s9;s2;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7576401 0.5334769 0.5069268 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26403 LenC2= 5000 LenP2D= 17285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.01D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -498.500254766315 -498.539050317344 -0.038795551030 -498.655923374776 -0.116873057432 -498.666489637607 -0.010566262830 -498.678013515112 -0.011523877506 -498.679314660317 -0.001301145205 -498.679402262754 -0.000087602436 -498.679416977210 -0.000014714456 -498.679327949678 0.000089027533 -498.679328092658 -0.000000142980 -498.679328197272 -0.000000104614 -498.679328277180 -0.000000079908 -498.679328288449 -0.000000011269 -498.679328288820 -0.000000000371 -498.679328288904 -0.000000000084 -498.679328288915 -0.000000000011 -498.679328289 16 4.960653610465e+02 -2.517899642078e+03 8.362025218581e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 402653184 MDV= 338431554 LenX= 338431554 LenY= 338408613 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862803. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.55D-15 1.19D-09 XBig12= 2.02D+02 7.68D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.55D-15 1.19D-09 XBig12= 3.76D+01 1.73D+00. 81 vectors produced by pass 2 Test12= 5.55D-15 1.19D-09 XBig12= 1.34D-01 7.42D-02. 81 vectors produced by pass 3 Test12= 5.55D-15 1.19D-09 XBig12= 1.73D-05 4.69D-04. 41 vectors produced by pass 4 Test12= 5.55D-15 1.19D-09 XBig12= 2.38D-09 4.80D-06. 3 vectors produced by pass 5 Test12= 5.55D-15 1.19D-09 XBig12= 7.94D-14 3.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 368 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.114 -11.024 106.394 6.065 8.542 97.019 223.949 -32.060 205.920 17.769 26.267 181.681 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1030.800S 2017-04-26T05:16:13.000+02:00 -14.23094 -14.21255 -10.18633 -10.09458 -10.08225 -10.07627 -10.04964 -10.02787 -10.02606 -10.02088 -10.01964 -10.01746 -1.09362 -1.01232 -0.90658 -0.86593 -0.82350 -0.81755 -0.79267 -0.77096 -0.71075 -0.68034 -0.66532 -0.65474 -0.63772 -0.60052 -0.59195 -0.57728 -0.54965 -0.53837 -0.53042 -0.52896 -0.52342 -0.50901 -0.50455 -0.49112 -0.48729 -0.47629 -0.43769 -0.42196 -0.41715 -0.39612 -0.34370 -0.34156 -0.21581 -0.16086 -0.15609 -0.11487 -0.09342 -0.07040 -0.05467 -0.04932 -0.03296 -0.02897 -0.02537 -0.01504 -0.01135 -0.00209 0.01405 0.02326 0.02459 0.03305 0.03645 0.04208 0.04741 0.05603 0.06473 0.06962 0.09835 0.09944 0.11780 0.12433 0.14032 0.14356 0.15286 0.15680 0.16881 0.17022 0.19178 0.19718 0.20138 0.20530 0.23380 0.23750 0.24362 0.25773 0.26504 0.26733 0.28147 0.29377 0.29449 0.30283 0.30955 0.32539 0.32954 0.34202 0.34742 0.38275 0.39087 0.39864 0.42352 0.45532 0.49723 0.50645 0.52342 0.52954 0.54675 0.58322 0.59203 0.62900 0.63526 0.71065 0.74240 0.76795 0.78123 0.78909 0.79735 0.82259 0.83469 0.85666 0.87599 0.87699 0.91334 0.91958 0.92961 0.96787 0.97049 0.98388 1.03394 1.04305 1.07017 1.11449 1.15487 1.19955 1.23789 1.28136 1.32067 1.39790 22.16681 22.31106 22.37230 22.40316 22.42778 22.44063 22.49677 22.53323 22.56117 22.65677 31.26975 31.33856 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.082490 -0.622242 -0.689914 0.463726 0.487015 -0.424465 -0.374261 -0.654896 -0.635301 -0.209020 -0.208015 -0.228795 0.262695 0.276542 0.248445 0.225980 0.280812 0.270700 0.263076 0.274131 0.271760 0.291263 0.375940 0.378948 0.253187 0.248857 0.256320 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.082490 0.132647 -0.150677 0.463726 0.487015 -0.176020 -0.148281 0.159692 0.201854 0.044167 0.040842 0.027525 1.00000 2.81866546e+00 -3.31389549e-01 4.06225198e-02 1.40113604e+02 -1.10242953e+01 1.06393672e+02 6.06485501e+00 8.54231936e+00 9.70189403e+01 -14.5890 -6.2618 -0.0004 0.0001 0.0003 13.8226 34.7624 53.4195 75.7167 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.7279 53.3920 75.6054 113.2529 127.1705 171.5417 209.1094 279.0188 308.8590 311.9502 397.8997 401.9852 438.6949 464.5939 493.5688 551.9336 583.2336 615.2728 662.1948 687.3995 700.9981 727.1094 765.5152 818.0289 853.7525 911.4518 931.6476 953.5477 983.6837 990.3619 1011.8674 1026.8970 1046.9115 1073.6993 1086.2091 1089.8303 1139.2145 1170.0770 1182.9261 1194.4363 1196.3387 1209.0858 1267.1936 1291.1289 1338.4460 1383.2444 1431.0927 1436.4567 1444.2133 1448.6904 1464.2588 1470.7170 1480.1411 1484.0570 1487.3338 1499.3894 1594.8618 1608.4607 1641.2419 1672.7023 2986.6294 2999.4443 3009.9766 3058.2217 3073.8388 3099.1485 3114.9667 3122.2802 3139.4935 3149.3731 3156.3950 3160.2188 3177.7646 3527.5587 3656.4360 3.2665 2.8582 3.2929 1.6881 1.1907 1.6585 3.7749 3.3334 3.2960 2.4390 2.3581 2.7924 2.5128 3.0342 1.8211 3.5028 1.4886 6.2418 1.6352 2.7320 2.6203 1.7444 2.3157 3.9361 1.2492 1.4577 2.4755 1.7537 1.3884 6.0967 1.3362 2.2734 1.6978 1.4212 1.2364 1.5912 1.3956 1.2774 1.0651 1.4166 1.8117 2.2297 2.3004 1.3725 1.2852 7.6235 1.5445 1.2843 2.0821 1.3843 1.2077 1.0758 1.3819 1.5260 1.0875 1.1056 6.0324 5.8689 1.8201 2.0190 1.0373 1.0627 1.0367 1.0988 1.1034 1.1029 1.0895 1.0901 1.0983 1.0894 1.0995 1.0950 1.1013 1.0479 1.1034 0.0023 0.0048 0.0111 0.0128 0.0113 0.0288 0.0973 0.1529 0.1853 0.1398 0.2200 0.2659 0.2849 0.3859 0.2614 0.6287 0.2983 1.3922 0.4225 0.7606 0.7586 0.5434 0.7995 1.5519 0.5365 0.7135 1.2659 0.9395 0.7915 3.5232 0.8061 1.4125 1.0963 0.9653 0.8595 1.1135 1.0672 1.0304 0.8782 1.1908 1.5277 1.9205 2.1764 1.3480 1.3565 8.5942 1.8637 1.5614 2.5586 1.7117 1.5256 1.3710 1.7838 1.9802 1.4174 1.4644 9.0404 8.9460 2.8886 3.3283 5.4517 5.6330 5.5339 6.0551 6.1423 6.2413 6.2285 6.2610 6.3780 6.3663 6.4539 6.4433 6.5521 7.6828 8.6918 0.4613 0.0236 1.6166 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